(3S,6S,9S,12Z)-6-[(2S)-Butan-2-Yl]-3-Dimethylamino-17-Methoxy-9-(Phenylmethyl)-5,8,11-Triazabicyclo[12.3.1]Octadeca-1(17),12,14(18),15-Tetraene-4,7,10-Trione
[CAS# 38840-25-4]

Identification

• Name: (3S,6S,9S,12Z)-6-[(2S)-Butan-2-Yl]-3-Dimethylamino-17-Methoxy-9-(Phenylmethyl)-5,8,11-Triazabicyclo[12.3.1]Octadeca-1(17),12,14(18),15-Tetraene-4,7,10-Trione
• Synonyms: (3S,6S,9S,12Z)-3-Dimethylamino-17-Methoxy-9-(Phenylmethyl)-6-Sec-Butyl-5,8,11-Triazabicyclo[12.3.1]Octadeca-1(17),12,14(18),15-Tetraene-4,7,10-Trione; (3S,6S,9S,12Z)-9-(Benzyl)-3-Dimethylamino-17-Methoxy-6-Sec-Butyl-5,8,11-Triazabicyclo[12.3.1]Octadeca-1(17),12,14(18),15-Tetraene-4,7,10-Trione; C10009
• Molecular Formula: C₂₉H₃₈N₄O₄
• Molecular Weight: 506.64
• CAS Registry Number: 38840-25-4
• SMILES: [C@@H]([C@@H]2NC(=O)[C@@H](N(C)C)CC1=C(OC)C=CC(=C1)\C=C/NC(=O)[C@@H](NC2=O)CC3=CC=CC=C3)(CC)C
• InChI: 1S/C29H38N4O4/c1-6-19(2)26-29(36)31-23(17-20-10-8-7-9-11-20)27(34)30-15-14-21-12-13-25(37-5)22(16-21)18-24(33(3)4)28(35)32-26/h7-16,19,23-24,26H,6,17-18H2,1-5H3,(H,30,34)(H,31,36)(H,32,35)/b15-14-/t19-,23-,24-,26-/m0/s1
• InChIKey: ZGVZGFFCCVLGFC-BTIMGDGLSA-N

Properties

• Density: 1.184g/cm³ (Cal.)
• Boiling point: 809.489°C at 760 mmHg (Cal.)
• Flash point: 443.363°C (Cal.)